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PUBCHEM-ZINC03765574

 MMsINC code: MMs03074656
Type: Neutral
Formula: C21H31N3O
SMILES:   O=C(NC1CCCCC1)NC(CCc1c2c(n(c1)CC)cccc2)C
InChI:   InChI=1/C21H31N3O/c1-3-24-15-17(19-11-7-8-12-20(19)24)14-13-16(2)22-21(25)23-18-9-5-4-6-10-18/h7-8,11-12,15-16,18H,3-6,9-10,13-14H2,1-2H3,(H2,22,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.38565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.94494  SlogP: 4.88057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988817  Sterimol/B1: 2.25708  Sterimol/B2: 4.57057  Sterimol/B3: 5.92874
  Sterimol/B4: 6.60668  Sterimol/L: 18.564 
 
 Surface and Volume Properties
  Accessible surface: 670.331  Positive charged surface: 479.685  Negative charged surface: 185.829  Volume: 368.25
  Hydrophobic surface: 572.546  Hydrophilic surface: 97.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.